3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

C25H17FN2O4S — CID 59240823

IUPAC3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESNc1ccccc1Sc1c(O)c2c(=O)n(Cc3ccc(F)cc3)c3ccccc3c2oc1=O
InChIInChI=1S/C25H17FN2O4S/c26-15-11-9-14(10-12-15)13-28-18-7-3-1-5-16(18)22-20(24(28)30)21(29)23(25(31)32-22)33-19-8-4-2-6-17(19)27/h1-12,29H,13,27H2
InChIKeyZLCYBDGNAAILFI-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.73
Rot. Bonds4

About 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240823) has the molecular formula C25H17FN2O4S and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240823
Molecular FormulaC25H17FN2O4S
Molecular Weight460.49 g/mol
Exact Mass460.09
IUPAC Name3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESNc1ccccc1Sc1c(O)c2c(=O)n(Cc3ccc(F)cc3)c3ccccc3c2oc1=O
InChIInChI=1S/C25H17FN2O4S/c26-15-11-9-14(10-12-15)13-28-18-7-3-1-5-16(18)22-20(24(28)30)21(29)23(25(31)32-22)33-19-8-4-2-6-17(19)27/h1-12,29H,13,27H2
InChIKeyZLCYBDGNAAILFI-UHFFFAOYSA-N
XLogP4.73
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54735541
3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54735542
6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54727993
1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
CID 54735544
3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-1-[(2-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54735540
3-(3-Fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
CID 59240738
10-(4-Fluorophenyl)-6-hydroxy-5-(4-methylphenyl)sulfanyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
CID 59240754
9-Bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240755
8-Chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240764
8-Chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240778
10-(4-Fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
CID 59240781
3-(2,4-Difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
CID 59240796

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59240823) is 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is Nc1ccccc1Sc1c(O)c2c(=O)n(Cc3ccc(F)cc3)c3ccccc3c2oc1=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is ZLCYBDGNAAILFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O4S/c26-15-11-9-14(10-12-15)13-28-18-7-3-1-5-16(18)22-20(24(28)30)21(29)23(25(31)32-22)33-19-8-4-2-6-17(19)27/h1-12,29H,13,27H2.
What are the key properties of 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 460.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).